[Wien] mixer error

[水牧 仁一朗]

Dear Prof. P. Balha and WIEN2k users,

Please tell me how to resolve this problem
I calculate the band structure of Laves phase compound  CeFe2. (Space Group 
#277)
In lapw2 sequence, error occurred and program is stopped.
And then, error messages were described as follows;

  
Calculating CeFe2 in /home/mizumaki/WIEN2Kdata/CeFe2
on mizuMCD with PID 791
using WIEN2k_11.1 (Release 5/4/2011) in /home/mizumaki/Wien2k11


start   (Wed May 18 11:40:52 JST 2011) with lapw0 (40/99 to go)


cycle 1 (Wed May 18 11:40:52 JST 2011)  (40/99 to go)

>   lapw0   (11:40:52) 5.965u 0.062s 0:06.12 98.3%  0+0k 0+0io 0pf+0w
>   lapw1  -up  (11:40:59) 4.947u 0.640s 0:05.67 98.4%  0+0k 0+0io 
> 0pf+0w

>   lapw1  -dn  (11:41:04) 5.121u 0.698s 0:05.96 97.4%  0+0k 0+0io 
> 0pf+0w
>   lapw2 -up   (11:41:10) 4.304u 0.506s 0:04.85 98.9%  0+0k 0+0io 
> 0pf+0w
>   lapw2 -dn   (11:41:15) 3.666u 0.469s 0:04.16 99.0%  0+0k 0+0io 
> 0pf+0w

>   lcore -up   (11:41:19) 0.009u 0.004s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
>   lcore -dn   (11:41:19) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>   mixer   (11:41:19) 0.015u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w


>   stop error

Please help me.

Sincerely yours,

Masaiciro Mizumaki



?679-51981-1-1

??
?
Tel:  0791-58-0802-3870
Fax: 0791-58-0830
E-mail: mizumaki at spring8.or.jp
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[Wien] exchange coupling constants calculations

[Linux PC]

Thank you Xavier and Guillaume.

One more small question. If I have ferromagnetic system (experimental data), 
calculated total energy in spinpolarized ferromagnetic system (let's call it 
E(SP)) then in order to get E(FM) from your formula, I have to calculate total 
energy of a non-spinpolarized system (E(NSP)), then I can calculate E(FM) like 
E(FM) = E(SP)-E(NSP). Am I right?

Thank you!

Date: Wed, 18 May 2011 14:11:18 +0200
From: xavier.rocquefe...@cnrs-imn.fr
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] exchange coupling constants calculations



  



  
  
Dear Vincent,



The rule is quite simple. Let's take the example of a monoatomic
linear chain. 

To obtain the J parameter coupling two adjacent magnetic centers,
you simply have to do 2 calculations:



- one with the ferromagnetic order: FM

- one with the antiferromagnetic order: AFM



You will then obtain two total energies, i.e. E(FM) and E(AFM). 



Considering an Heisenberg Hamiltonian, you have:



E(FM) = N?/4 * (-J)



and 



E(AFM) = N?/4 * (+J)



Then E(AFM) - E(FM) = N?/4 * (2*J) = N?/2 * J



where N is the number of unpaired electrons on the magnetic center.




For example, for N = 1:



J = 2 * (E(AFM) - E(FM))



The present example is very simple and you could imagine that for
more complex structures it will be more difficult to realize a
mapping analysis. Then the idea is:

- to use more magnetic orders than unknown J parameters

- to do a least-square procedure to find the J values ...



Here is and example of calculations I did with Peter and Karlheinz
on CuO:



http://iopscience.iop.org/0953-8984/22/4/045502



If you do not have access to the paper, I could send it to you. 



Regards



Xavier











Le 18/05/2011 12:31, Linux PC a ?crit :

  
  Dear Xavier,

  

  Thank you very much for the answer! I actually was looking through
  the manual before, unfortunately, did not succeed in finding any
  information on exchange interactions. Would you know, or may be
  other users, if any practical manual exists for calculating of J.

  

  Thank you!

  Vincent

  

  > Date: Wed, 18 May 2011 07:24:52 +0200

  > From: Xavier.Rocquefelte at cnrs-imn.fr

  > To: wien at zeus.theochem.tuwien.ac.at

  > Subject: Re: [Wien] exchange coupling constants calculations

  > 

  > Dear Vincent,

  > 

  > Yes for sure. To estimate magnetic exchange coupling
  parameters you 

  > need to do a mapping based on total energies of different
  magnetic 

  > orders. WIEN2k allows to have total energies with high
  accuracy and 

  > using different functionals (depending of the system you are
  

  > considering). So yes, using WIEN2k to estimate J values is an
  

  > excellent choice.

  > 

  > Regards

  > 

  > Xavier

  > 

  > 

  > 

  > "Linux PC"  a ?crit :

  > 

  > >

  > >

  > > Dear Dr. Blaha and Wien2k users,

  > >

  > > Is it possible to use the Wien2k to calculate j magnetic
  exchange 

  > > coupling constants?

  > >

  > > Thank you very much,

  > > Vincent

  > >

  > 

  > 

  > ___

  > Wien mailing list

  > Wien at zeus.theochem.tuwien.ac.at

  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

  
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




  


___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
  
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[Wien] Limit in bandsup/dn.agr

[Peter Blaha]

This is done in SRC_spaghetti.

I'm not the author of that nor do I use xmgr personally, but it seems to be a 
trivial
fix.

In spag.fchange the format 225  to:

  225  format(/,' # bandindex:',1i4)

Am 18.05.2011 16:06, schrieb Kamil Klier:
> Dear Colleagues and Prof. Blaha,
>
> There appears to be a limit of bandindex:999 in bandsup/dn.agr (no space 
> between : and 999]. For large supercells, this limit truncates the calculated 
> band structure data
> generated by spaghetti [-so]-up/dn -p -band. Can this be modified by the user 
> and if so, in which subprogram?
>
> Thanks in advance,
>
> Kamil Klier
>
> 
> This message was sent using IMP, the Internet Messaging Program.
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] mixer error

[Peter Blaha]

Sorry, but nobody can help you with this kind of information.

The error is probably in mixer, not in lapw2 as written below.

ls -als *.error
examine the content of a non-zero error file.

Am 18.05.2011 16:09, schrieb ?? ???:
> Dear Prof. P. Balha and WIEN2k users,
> 
> Please tell me how to resolve this problem
> I calculate the band structure of Laves phase compound CeFe2. (Space Group 
> #277)
> In lapw2 sequence, error occurred and program is stopped.
> And then, error messages were described as follows;
> 
> Calculating CeFe2 in /home/mizumaki/WIEN2Kdata/CeFe2
> on mizuMCD with PID 791
> using WIEN2k_11.1 (Release 5/4/2011) in /home/mizumaki/Wien2k11
> 
> 
>  start(Wed May 18 11:40:52 JST 2011) with lapw0 (40/99 to go)
> 
> 
>  cycle 1  (Wed May 18 11:40:52 JST 2011)  (40/99 to go)
> 
>>lapw0 (11:40:52) 5.965u 0.062s 0:06.12 98.3%  0+0k 0+0io 0pf+0w
>>lapw1  -up(11:40:59) 4.947u 0.640s 0:05.67 98.4%  0+0k 0+0io 
>> 0pf+0w
> 
>>lapw1  -dn(11:41:04) 5.121u 0.698s 0:05.96 97.4%  0+0k 0+0io 
>> 0pf+0w
>>lapw2 -up (11:41:10) 4.304u 0.506s 0:04.85 98.9%  0+0k 0+0io 
>> 0pf+0w
>>lapw2 -dn (11:41:15) 3.666u 0.469s 0:04.16 99.0%  0+0k 0+0io 
>> 0pf+0w
> 
>>lcore -up (11:41:19) 0.009u 0.004s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
>>lcore -dn (11:41:19) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>>mixer (11:41:19) 0.015u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
> 
> 
>>stop error
> 
> 
> Please help me.
> 
> Sincerely yours,
> 
> Masaiciro Mizumaki
> 
> 
> 
> ?679-51981-1-1
> 
> ??
> ?
> Tel: 0791-58-0802-3870
> Fax: 0791-58-0830
> E-mail: mizumaki at spring8.or.jp 
> --
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] elastic constants of tetragonal structure

[shiyaojun]

Dear wien2k users:
 I want to calculate elastic constants of tetragonal structure with 
wien2k. How should I deal with it in wien2k?



--

Ph.D. Candidate 
Yaojun Shi
College of Materials Science and Engineering
Nanjing University of Science and Technology
Nanjing 210094, P. R. China
Tel/Fax: (+86 +25) 84315159
Email:shiyaojun at 163.com

 


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[Wien] exchange coupling constants calculations

[Guillaume Radtke]

Dear Vincent,

We also employed the method described by Xavier Rocquefelte based on the use of 
a large 
number of broken symmetry configurations + least-square fit to get magnetic 
couplings
up to the fourth nearest neighbors in a vanadate (CsV2O5). You can find the 
details
of the methodology in : Phys. Rev. Lett. 106 (2011) 177203. 

Regards,
Guillaume.



Le 17 mai 2011 ? 21:02, Linux PC a ?crit :

> Dear Dr. Blaha and Wien2k users,
> 
> Is it possible to use the Wien2k to calculate j magnetic exchange coupling 
> constants?
> 
> Thank you very much,
> Vincent
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Dr Guillaume Radtke
IM2NP - UMR 6242 CNRS
Universit? Paul C?zanne Aix Marseille III
Tel : 04 91 28 90 12
Fax : 04 91 28 27 93
New Email : guillaume.radtke at im2np.fr



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[Wien] exchange coupling constants calculations

[Rocquefelte]

Dear Vincent,

The rule is quite simple. Let's take the example of a monoatomic linear 
chain.
To obtain the J parameter coupling two adjacent magnetic centers, you 
simply have to do 2 calculations:

- one with the ferromagnetic order: FM
- one with the antiferromagnetic order: AFM

You will then obtain two total energies, i.e. E(FM) and E(AFM).

Considering an Heisenberg Hamiltonian, you have:

E(FM) = N?/4 * (-J)

and

E(AFM) = N?/4 * (+J)

Then E(AFM) - E(FM) = N?/4 * (2*J) = N?/2 * J

where N is the number of unpaired electrons on the magnetic center.

For example, for N = 1:

J = 2 * (E(AFM) - E(FM))

The present example is very simple and you could imagine that for more 
complex structures it will be more difficult to realize a mapping 
analysis. Then the idea is:
- to use more magnetic orders than unknown J parameters
- to do a least-square procedure to find the J values ...

Here is and example of calculations I did with Peter and Karlheinz on CuO:

http://iopscience.iop.org/0953-8984/22/4/045502

If you do not have access to the paper, I could send it to you.

Regards

Xavier





Le 18/05/2011 12:31, Linux PC a ?crit :
> Dear Xavier,
>
> Thank you very much for the answer! I actually was looking through the 
> manual before, unfortunately, did not succeed in finding any 
> information on exchange interactions. Would you know, or may be other 
> users, if any practical manual exists for calculating of J.
>
> Thank you!
> Vincent
>
> > Date: Wed, 18 May 2011 07:24:52 +0200
> > From: Xavier.Rocquefelte at cnrs-imn.fr
> > To: wien at zeus.theochem.tuwien.ac.at
> > Subject: Re: [Wien] exchange coupling constants calculations
> >
> > Dear Vincent,
> >
> > Yes for sure. To estimate magnetic exchange coupling parameters you
> > need to do a mapping based on total energies of different magnetic
> > orders. WIEN2k allows to have total energies with high accuracy and
> > using different functionals (depending of the system you are
> > considering). So yes, using WIEN2k to estimate J values is an
> > excellent choice.
> >
> > Regards
> >
> > Xavier
> >
> >
> >
> > "Linux PC"  a ?crit :
> >
> > >
> > >
> > > Dear Dr. Blaha and Wien2k users,
> > >
> > > Is it possible to use the Wien2k to calculate j magnetic exchange
> > > coupling constants?
> > >
> > > Thank you very much,
> > > Vincent
> > >
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] No rule to make target `complex

[Stefaan Cottenier]

> I have a problem with the installation  and i need your help
>   i have thismake: *** No rule to make target `complex'.  Stop._
> _in compil.msg  in  the folder SCRSRC_lapw0
>
> This is error or no

This is no error, it is normal behaviour (the lapw0 program has no 
real/complex version, and consequently compile instructions for the 
nonexisting complex version are missing).

Stefaan

[Wien] error In source file qmix7.F

[Peter Blaha]

Very unusual !

Do you have enough disk space ?

Otherwise:

rm *.broy*
x mixer
cat case.scfm >> case.scf
runsp 

Am 18.05.2011 12:24, schrieb mouhamed mahdi:
> From: mouhamed mahdi mailto:mouh2009 at gmail.com>>
> To: wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> Date: Wed, 18 May 2011 10:36:40 +0100
> Subject: error In source file qmix7.F
> Dear Prof. Perer Blaha,
>
> I want to calculat the MMT of a Supercell  for that
> I run an SCF calculation
> after 17 cycle i got this error:
>
>
> stop error
>
>
>   In source file qmix7.F, at line number 258
>   File name = Fe3ML-Ag3ML.broyd2009unformatted, sequential access   
> record = 1
> PGFIO-F-219/unformatted read/unit=32/attempt to read/write past end of record.
>
>
>
>
>   CORE  END
>   CORE  END
>   LAPW2 END
>   LAPW2 END
>   LAPW1 END
>   LAPW1 END
>   LAPW0 END
> in cycle 17ETEST: .00032650   CTEST: .0058471
>
> PLEAS what can I do to this error
>
> Thanks
>
>
>
> mahdi
>   LPA algeria
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] exchange coupling constants calculations

[Linux PC]

Dear Xavier,

Thank you very much for the answer! I actually was looking through the manual 
before, unfortunately, did not succeed in finding any information on exchange 
interactions. Would you know, or may be other users, if any practical manual 
exists for calculating of J.

Thank you!
Vincent

> Date: Wed, 18 May 2011 07:24:52 +0200
> From: Xavier.Rocquefelte at cnrs-imn.fr
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] exchange coupling constants calculations
> 
> Dear Vincent,
> 
> Yes for sure. To estimate magnetic exchange coupling parameters you  
> need to do a mapping based on total energies of different magnetic  
> orders. WIEN2k allows to have total energies with high accuracy and  
> using different functionals (depending of the system you are  
> considering). So yes, using WIEN2k to estimate J values is an  
> excellent choice.
> 
> Regards
> 
> Xavier
> 
> 
> 
> "Linux PC"  a ?crit :
> 
> >
> >
> > Dear Dr. Blaha and Wien2k users,
> >
> > Is it possible to use the Wien2k to calculate j magnetic exchange  
> > coupling constants?
> >
> > Thank you very much,
> > Vincent
> >
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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[Wien] Total Energy Calculations involving Chlorides

[Ghosh SUDDHASATTWA]

 

Dear Wien2k users, 

I have posted this question last week. Unfortunately, I could not get any
suggestions. I ask this again. 

Which functional LDA or GGA is good for total energy calculations for
compounds like NaCl, CsCl. I would like to estimate the enthalpies of some
mixed salts like (Na,Cs)Cl. If we see the enthalpy equation for NaCl, we
have 

Enthalpy_NaCl= ENE (NaCl)-1/2*ENE (Na)-1/4*ENE(Cl2)

 

How do we estimate the third term on the right? Which functional? 

 

I did the following calculation 

I placed a chlorine atom in P4/mmm cell at (0,0,0.0606) with a sufficiently
large lattice parameters and did the SCF with a single gamma point. 

I got ENE=-1845.995 Ry

I then placed a Cl atom in a Fm3m cell at (0,0,0) and did the calculation
for a single gamma point. I got ENE=-922.872 

The dissociation energy comes to be -330 kJ/mol which actually is -242.602
kJ/mol. 

 

So , how do we estimate E(Cl2) for getting accurate enthalpies of NaCl. 

Any suggestions please 

 

Thanks 

Suddhasattwa 

 

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[Wien] No rule to make target `complex

[sufyan]

Dear prof Blaha , Dear Wien2k users

I have a problem with the installation  and i need your help
 i have thismake: *** No rule to make target `complex'.  Stop.*
*in compil.msg  in  the folder SCRSRC_lapw0

This is error or no
thanks
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[Wien] error In source file qmix7.F

[mouhamed mahdi]

From: mouhamed mahdi 
To: wien at zeus.theochem.tuwien.ac.at
Date: Wed, 18 May 2011 10:36:40 +0100
Subject: error In source file qmix7.F
Dear Prof. Perer Blaha,

I want to calculat the MMT of a Supercell  for that
I run an SCF calculation
after 17 cycle i got this error:

stop error


 In source file qmix7.F, at line number 258
 File name = Fe3ML-Ag3ML.broyd2009unformatted, sequential access
record = 1
PGFIO-F-219/unformatted read/unit=32/attempt to read/write past end of record.



 CORE  END
 CORE  END
 LAPW2 END
 LAPW2 END
 LAPW1 END
 LAPW1 END
 LAPW0 END
in cycle 17ETEST: .00032650   CTEST: .0058471

PLEAS what can I do to this error

Thanks


mahdi
 LPA algeria
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[Wien] mixer error

[Laurence Marks]

You have an error in how your problem was setup, there is something
wrong with your symmetry operations. You need to restart, and accept
changes in the struct file as well as pay attention to errors during
the initialization..

2011/5/18 ?? ??? :
> Dear Prof. P. Balha,
>
> Thank you very much for your help.
> I examined the mixer.error file.
> mixer.error files are described as follows.
>
> 'ROTDEF' - no symmetry operation found.
> ?'ROTDEF' - for jatom, index 1 2
> ?'ROTDEF' - atomposition of jatom ? 0.000 ? 0.000 ? 0.000
> ?'ROTDEF' - atomposition of index ? 0.000 ? 0.250 ? 0.250
>
> I read users manual but I do not understand in which part ROTDEF is appeared .
>
> Please tell me.
>
> Sincerely yours,
>
> Masaichiro Mizumaki
>
>
> On 2011/05/18, at 23:18, Peter Blaha wrote:
>
>> Sorry, but nobody can help you with this kind of information.
>>
>> The error is probably in mixer, not in lapw2 as written below.
>>
>> ls -als *.error
>> examine the content of a non-zero error file.
>>
>> Am 18.05.2011 16:09, schrieb ?? ???:
>>> Dear Prof. P. Balha and WIEN2k users,
>>>
>>> Please tell me how to resolve this problem
>>> I calculate the band structure of Laves phase compound CeFe2. (Space Group 
>>> #277)
>>> In lapw2 sequence, error occurred and program is stopped.
>>> And then, error messages were described as follows;
>>>
>>> Calculating CeFe2 in /home/mizumaki/WIEN2Kdata/CeFe2
>>> on mizuMCD with PID 791
>>> using WIEN2k_11.1 (Release 5/4/2011) in /home/mizumaki/Wien2k11
>>>
>>>
>>> ? ? start ? ?(Wed May 18 11:40:52 JST 2011) with lapw0 (40/99 to go)
>>>
>>>
>>> ? ? cycle 1 ?(Wed May 18 11:40:52 JST 2011) ?(40/99 to go)
>>>
 ? lapw0 ? ? (11:40:52) 5.965u 0.062s 0:06.12 98.3% ?0+0k 0+0io 0pf+0w
 ? lapw1 ?-up ? ? ? ?(11:40:59) 4.947u 0.640s 0:05.67 98.4% ?0+0k 0+0io 
 0pf+0w
>>>
 ? lapw1 ?-dn ? ? ? ?(11:41:04) 5.121u 0.698s 0:05.96 97.4% ?0+0k 0+0io 
 0pf+0w
 ? lapw2 -up ? ? ? ? (11:41:10) 4.304u 0.506s 0:04.85 98.9% ?0+0k 0+0io 
 0pf+0w
 ? lapw2 -dn ? ? ? ? (11:41:15) 3.666u 0.469s 0:04.16 99.0% ?0+0k 0+0io 
 0pf+0w
>>>
 ? lcore -up (11:41:19) 0.009u 0.004s 0:00.01 0.0% ? 0+0k 0+0io 0pf+0w
 ? lcore -dn (11:41:19) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
 ? mixer ? ? (11:41:19) 0.015u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>>>
>>>
 ? stop error
>>>
>>>
>>> Please help me.
>>>
>>> Sincerely yours,
>>>
>>> Masaiciro Mizumaki
>>>
>>>
>>> 
>>> ?679-51981-1-1
>>> 
>>> ?
>>> ?
>>> Tel: 0791-58-0802-3870
>>> Fax: 0791-58-0830
>>> E-mail: mizumaki at spring8.or.jp 
>>> --
>>>
>>>
>>>
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>>
>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?P.Blaha
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-15671 ? ? ? ? ? ? FAX: +43-1-58801-15698
>> Email: blaha at theochem.tuwien.ac.at ? ?WWW: 
>> http://info.tuwien.ac.at/theochem/
>> --
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> 
> ?679-51981-1-1
> 
> ?
> ?
> Tel: ?0791-58-0802-3870
> Fax: 0791-58-0830
> E-mail: mizumaki at spring8.or.jp
> --
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

[Wien] Limit in bandsup/dn.agr

[Kamil Klier]

Dear Colleagues and Prof. Blaha,

There appears to be a limit of bandindex:999 in bandsup/dn.agr (no  
space between : and 999].  For large supercells, this limit truncates  
the calculated band structure data generated by spaghetti [-so]-up/dn  
-p -band.  Can this be modified by the user and if so, in which  
subprogram?

Thanks in advance,

Kamil Klier


This message was sent using IMP, the Internet Messaging Program.

[Wien] Volume Optimization under Constant External Pressure (3 GPa to 30 GPa)

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

Can anybody suggest as to how do we optimize the volume of crystal under
constant external pressure in Wien2k? I would like to vary the external
pressure from 3 GPa to 30 GPa. How do we input the pressure in the
calculations 

Thanks 

Suddhasattwa

 

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[Wien] exchange coupling constants calculations

[xavier.rocquefe...@cnrs-imn.fr]

Dear Vincent,

Yes for sure. To estimate magnetic exchange coupling parameters you  
need to do a mapping based on total energies of different magnetic  
orders. WIEN2k allows to have total energies with high accuracy and  
using different functionals (depending of the system you are  
considering). So yes, using WIEN2k to estimate J values is an  
excellent choice.

Regards

Xavier



"Linux PC"  a ?crit?:

>
>
> Dear Dr. Blaha and Wien2k users,
>
> Is it possible to use the Wien2k to calculate j magnetic exchange  
> coupling constants?
>
> Thank you very much,
> Vincent
>

[Wien] BoltzTrap

[Ramkumar Thapa]

Sorry, the URL is wrong. It showed error.
R.K.Thapa

On Mon, May 16, 2011 at 12:07 PM, Gerhard Fecher wrote:

> Boltztrap is not a part of Wien2k and it seems that the Link on the
> Unsupported software page does not point to Boltztrap anymore.
>
> You may download it alternatively from Computer Physics Communications
> Code: ADXU
> (see Computer Physics Communications 175 (2006) 67?71)
> Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0
>
>
> Ciao
> Gerhard
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von
> "Ramkumar Thapa [r.k.thapa at gmail.com]
> Gesendet: Montag, 16. Mai 2011 06:03
> Bis: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] BoltzTrap
>
> Der users of wien2k, can BoltzTranp code be downloaded by registered users.
>
> 2011/5/15 Mojtaba Zareii  smojtaba.zareii at gmail.com>>
> Hi dear WIEN2K users
> I was going to use WIEN2K?s results to study the transport properties of Al
> by BotzTrap code . So I needed  three files, i.e. ?case.struct? ,
> ?case.intrans? and ?case.energy? as input files for this program.
> I could create ?case.struct? , ?case.intrans? files properly as explained
> by BoltzTrap UserGuide (Readme file), but I don?t know how to create
> ?case.energy? file.
> Could you please help me with this question?
> Dr.K.Parker
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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> Wien mailing list
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>
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[Wien] Volume Optimization under Constant External Pressure (3 GPa to 30 GPa)

[Gerhard Fecher]

Changing the Volume is the same as changing the hydrostatic pressure, 
therefore, 
the Volume optimization will give you the pressure at a certain Volume,
(take care if you have free parameters for the atom sites, this may lead to 
"internal" pressure)
you may also check the original papers on the "equation of state" by Birch , 
Murnaghan and others (just search PRB),
indeed, form the output of the eosfit you may plot the lattice parameter as 
function of pressure.

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA 
[ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 18. Mai 2011 04:47
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Volume Optimization under Constant External Pressure (3 GPa 
to 30 GPa)

Dear Wien2k users,
Can anybody suggest as to how do we optimize the volume of crystal under 
constant external pressure in Wien2k? I would like to vary the external 
pressure from 3 GPa to 30 GPa. How do we input the pressure in the calculations
Thanks
Suddhasattwa

[Wien] BoltzTrap

[Gerhard Fecher]

The link was from the original paper, seems CPC changed the server
go to http://cpc.cs.qub.ac.uk/
and use ADXU as Catalogue Id, this should open the summary and download page 
for BoltzTrap

Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Ramkumar Thapa 
[r.k.thapa at gmail.com]
Gesendet: Mittwoch, 18. Mai 2011 03:33
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] BoltzTrap

Sorry, the URL is wrong. It showed error.
R.K.Thapa

On Mon, May 16, 2011 at 12:07 PM, Gerhard Fecher mailto:fecher at uni-mainz.de>> wrote:
Boltztrap is not a part of Wien2k and it seems that the Link on the Unsupported 
software page does not point to Boltztrap anymore.

You may download it alternatively from Computer Physics Communications Code: 
ADXU
(see Computer Physics Communications 175 (2006) 67?71)
Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADXU_v1_0


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Ramkumar Thapa 
[r.k.thapa at gmail.com]
Gesendet: Montag, 16. Mai 2011 06:03
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] BoltzTrap

Der users of wien2k, can BoltzTranp code be downloaded by registered users.

2011/5/15 Mojtaba Zareii mailto:smojtaba.zareii 
at gmail.com>>>
Hi dear WIEN2K users
I was going to use WIEN2K?s results to study the transport properties of Al by 
BotzTrap code . So I needed  three files, i.e. ?case.struct? , ?case.intrans? 
and ?case.energy? as input files for this program.
I could create ?case.struct? , ?case.intrans? files properly as explained by 
BoltzTrap UserGuide (Readme file), but I don?t know how to create ?case.energy? 
file.
Could you please help me with this question?
Dr.K.Parker


___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


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